N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide

C24H36F14N2O2S — CID 58419053

IUPACN-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
SMILESCC1CC(C(F)(F)F)C(C(CCS(=O)(=O)NCCCN(C)C)C(F)(F)F)CC1C(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F
InChIInChI=1S/C24H36F14N2O2S/c1-14-10-18(23(33,34)35)15(16(22(30,31)32)6-9-43(41,42)39-7-5-8-40(3)4)11-17(14)21(28,29)13-20(26,27)12-19(2,25)24(36,37)38/h14-18,39H,5-13H2,1-4H3
InChIKeyPLDLKAGVXASOHH-UHFFFAOYSA-N
MW682.60 g/mol
LogP7.61
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide

N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide (PubChem CID 58419053) has the molecular formula C24H36F14N2O2S and a molecular weight of 682.60 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
PubChem CID58419053
Molecular FormulaC24H36F14N2O2S
Molecular Weight682.60 g/mol
Exact Mass682.23
IUPAC NameN-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
SMILESCC1CC(C(F)(F)F)C(C(CCS(=O)(=O)NCCCN(C)C)C(F)(F)F)CC1C(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F
InChIInChI=1S/C24H36F14N2O2S/c1-14-10-18(23(33,34)35)15(16(22(30,31)32)6-9-43(41,42)39-7-5-8-40(3)4)11-17(14)21(28,29)13-20(26,27)12-19(2,25)24(36,37)38/h14-18,39H,5-13H2,1-4H3
InChIKeyPLDLKAGVXASOHH-UHFFFAOYSA-N
XLogP7.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide (CID 58419053) is N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide is CC1CC(C(F)(F)F)C(C(CCS(=O)(=O)NCCCN(C)C)C(F)(F)F)CC1C(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
The InChIKey is PLDLKAGVXASOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F14N2O2S/c1-14-10-18(23(33,34)35)15(16(22(30,31)32)6-9-43(41,42)39-7-5-8-40(3)4)11-17(14)21(28,29)13-20(26,27)12-19(2,25)24(36,37)38/h14-18,39H,5-13H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide?
N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide has a molecular weight of 682.60 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide is sourced from PubChem (CID 58419053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).